6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C38H42N4O6S3 — CID 18912233

IUPAC6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C38H42N4O6S3/c1-6-28(33(43)40-34-32(35(44)47-7-2)25-19-20-41(22-31(25)51-34)37(46)48-38(3,4)5)49-24-14-12-13-23(21-24)39-36(45)42-26-15-8-10-17-29(26)50-30-18-11-9-16-27(30)42/h8-18,21,26,28-29H,6-7,19-20,22H2,1-5H3,(H,39,45)(H,40,43)
InChIKeyVHPZIQGJLCYIJL-UHFFFAOYSA-N
MW746.98 g/mol
LogP8.73
Rot. Bonds8

About 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18912233) has the molecular formula C38H42N4O6S3 and a molecular weight of 746.98 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID18912233
Molecular FormulaC38H42N4O6S3
Molecular Weight746.98 g/mol
Exact Mass746.23
IUPAC Name6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C38H42N4O6S3/c1-6-28(33(43)40-34-32(35(44)47-7-2)25-19-20-41(22-31(25)51-34)37(46)48-38(3,4)5)49-24-14-12-13-23(21-24)39-36(45)42-26-15-8-10-17-29(26)50-30-18-11-9-16-27(30)42/h8-18,21,26,28-29H,6-7,19-20,22H2,1-5H3,(H,39,45)(H,40,43)
InChIKeyVHPZIQGJLCYIJL-UHFFFAOYSA-N
XLogP8.73
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[[3-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897917
6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18910385
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19317955
6-O-tert-butyl 3-O-methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18908800
ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18911042
6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18911704
ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18908930
N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908570
6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909724
6-O-tert-butyl 3-O-ethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18911771
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051841
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19053293

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18912233) is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is VHPZIQGJLCYIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O6S3/c1-6-28(33(43)40-34-32(35(44)47-7-2)25-19-20-41(22-31(25)51-34)37(46)48-38(3,4)5)49-24-14-12-13-23(21-24)39-36(45)42-26-15-8-10-17-29(26)50-30-18-11-9-16-27(30)42/h8-18,21,26,28-29H,6-7,19-20,22H2,1-5H3,(H,39,45)(H,40,43).
What are the key properties of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 746.98 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18912233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).